tert-butyl-[[(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-7-ethenyl-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosan-8-yl]oxy]-dimethylsilane

C51H76O9Si — CID 11125769

IUPACtert-butyl-[[(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-7-ethenyl-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosan-8-yl]oxy]-dimethylsilane
SMILESC=C[C@H]1O[C@@]2(C)C[C@H]3O[C@H]4CC[C@@]5(C)O[C@@]6(C)C[C@@H](OCc7ccccc7)[C@](C)(CCOCc7ccccc7)O[C@@H]6C[C@@H]5O[C@@H]4[C@H](C)C[C@@H]3O[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C51H76O9Si/c1-12-37-40(59-61(10,11)47(3,4)5)28-42-50(8,57-37)30-41-39(55-42)27-34(2)46-38(54-41)23-24-49(7)43(56-46)29-44-51(9,60-49)31-45(53-33-36-21-17-14-18-22-36)48(6,58-44)25-26-52-32-35-19-15-13-16-20-35/h12-22,34,37-46H,1,23-33H2,2-11H3/t34-,37-,38+,39+,40+,41-,42-,43+,44-,45-,46-,48+,49-,50+,51+/m1/s1
InChIKeyJEYIKRQSEJBZFC-FJHYQBBYSA-N
MW861.25 g/mol
LogP10.29
Rot. Bonds11

About tert-butyl-[[(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-7-ethenyl-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosan-8-yl]oxy]-dimethylsilane

tert-butyl-[[(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-7-ethenyl-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosan-8-yl]oxy]-dimethylsilane (PubChem CID 11125769) has the molecular formula C51H76O9Si and a molecular weight of 861.25 g/mol. Its IUPAC name is tert-butyl-[[(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-7-ethenyl-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosan-8-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-7-ethenyl-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosan-8-yl]oxy]-dimethylsilane
PubChem CID11125769
Molecular FormulaC51H76O9Si
Molecular Weight861.25 g/mol
Exact Mass860.53
IUPAC Nametert-butyl-[[(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-7-ethenyl-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosan-8-yl]oxy]-dimethylsilane
SMILESC=C[C@H]1O[C@@]2(C)C[C@H]3O[C@H]4CC[C@@]5(C)O[C@@]6(C)C[C@@H](OCc7ccccc7)[C@](C)(CCOCc7ccccc7)O[C@@H]6C[C@@H]5O[C@@H]4[C@H](C)C[C@@H]3O[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C51H76O9Si/c1-12-37-40(59-61(10,11)47(3,4)5)28-42-50(8,57-37)30-41-39(55-42)27-34(2)46-38(54-41)23-24-49(7)43(56-46)29-44-51(9,60-49)31-45(53-33-36-21-17-14-18-22-36)48(6,58-44)25-26-52-32-35-19-15-13-16-20-35/h12-22,34,37-46H,1,23-33H2,2-11H3/t34-,37-,38+,39+,40+,41-,42-,43+,44-,45-,46-,48+,49-,50+,51+/m1/s1
InChIKeyJEYIKRQSEJBZFC-FJHYQBBYSA-N
XLogP10.29
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.25
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl-[[(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-7-ethenyl-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosan-8-yl]oxy]-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-7-ethenyl-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosan-8-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-7-ethenyl-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosan-8-yl]oxy]-dimethylsilane (CID 11125769) is tert-butyl-[[(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-7-ethenyl-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosan-8-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-7-ethenyl-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosan-8-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-7-ethenyl-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosan-8-yl]oxy]-dimethylsilane is C=C[C@H]1O[C@@]2(C)C[C@H]3O[C@H]4CC[C@@]5(C)O[C@@]6(C)C[C@@H](OCc7ccccc7)[C@](C)(CCOCc7ccccc7)O[C@@H]6C[C@@H]5O[C@@H]4[C@H](C)C[C@@H]3O[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-7-ethenyl-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosan-8-yl]oxy]-dimethylsilane?
The InChIKey is JEYIKRQSEJBZFC-FJHYQBBYSA-N. The full InChI is InChI=1S/C51H76O9Si/c1-12-37-40(59-61(10,11)47(3,4)5)28-42-50(8,57-37)30-41-39(55-42)27-34(2)46-38(54-41)23-24-49(7)43(56-46)29-44-51(9,60-49)31-45(53-33-36-21-17-14-18-22-36)48(6,58-44)25-26-52-32-35-19-15-13-16-20-35/h12-22,34,37-46H,1,23-33H2,2-11H3/t34-,37-,38+,39+,40+,41-,42-,43+,44-,45-,46-,48+,49-,50+,51+/m1/s1.
What are the key properties of tert-butyl-[[(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-7-ethenyl-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosan-8-yl]oxy]-dimethylsilane?
tert-butyl-[[(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-7-ethenyl-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosan-8-yl]oxy]-dimethylsilane has a molecular weight of 861.25 g/mol, XLogP of 10.29, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-7-ethenyl-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosan-8-yl]oxy]-dimethylsilane is sourced from PubChem (CID 11125769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).